CHEBI:181812 - (3R,3'S)-Crassostreaxanthin B

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name (3R,3'S)-Crassostreaxanthin B
ChEBI ID CHEBI:181812
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C40H54O4
Net Charge 0
Average Mass 598.868
Monoisotopic Mass 598.40221
InChI InChI=1S/C40H54O4/c1-28(17-13-18-30(3)21-22-38-34(7)24-37(43)27-40(38,9)10)15-11-12-16-29(2)19-14-20-31(4)39(44)25-33(6)32(5)23-36(42)26-35(8)41/h11-20,36-37,42-43H,23-27H2,1-10H3/b12-11+,17-13+,19-14+,28-15+,29-16+,30-18+,31-20+,33-32+/t36-,37+/m0/s1
InChIKey LGLPDUBVWXHHHU-ZCJJJFIZSA-N
SMILES O[C@H]1CC(C(=C(C1)C)C#C/C(/C)=C/C=C/C(/C)=C/C=C/C=C(/C=C/C=C(/C(=O)C\C(=C(\C[C@H](O)CC(=O)C)/C)\C)\C)\C)(C)C
Metabolite of Species Details
Mus musculus (NCBI:txid10090) Found in small intestine (BTO:0000651). of strain C57BL/6 Mouse [THESAURUS.OWL#C14424] See: MetaboLights Study
Nippostrongylus brasiliensis (NCBI:txid27835) Found in Whole Organism (THESAURUS.OWL#C13413). See: MetaboLights Study
ChEBI Ontology
Outgoing (3R,3'S)-Crassostreaxanthin B (CHEBI:181812) is a sesterterpenoid (CHEBI:26660)
IUPAC Name
(4S,6E,10E,12E,14E,16E,18E,20E,22E)-4-hydroxy-25-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-6,7,10,14,19,23-hexamethylpentacosa-6,10,12,14,16,18,20,22-octaen-24-yne-2,9-dione
Manual Xref Database
8778997 ChemSpider
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